tributyl borate

C12H27BO3 — CID 12712

IUPACtributyl borate
SMILESCCCCOB(OCCCC)OCCCC
InChIInChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyLGQXXHMEBUOXRP-UHFFFAOYSA-N
MW230.16 g/mol
LogP3.42
Rot. Bonds12

About tributyl borate

tributyl borate (PubChem CID 12712) has the molecular formula C12H27BO3 and a molecular weight of 230.16 g/mol. Its IUPAC name is tributyl borate.

Molecular Properties

Compound Nametributyl borate
PubChem CID12712
Molecular FormulaC12H27BO3
Molecular Weight230.16 g/mol
Exact Mass230.21
IUPAC Nametributyl borate
SMILESCCCCOB(OCCCC)OCCCC
InChIInChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyLGQXXHMEBUOXRP-UHFFFAOYSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Triisopropyl borate
CID 21531
Aluminum butylate
CID 6451513
Tripentyl borate
CID 12134
Boric acid (H3BO3), tripropyl ester
CID 12711
Dibutyl peroxide
CID 77458
Triisobutyl borate
CID 61587
Butyl metaborate
CID 92648
1-Butanol, antimony(3+) salt (3:1)
CID 102217
Tris(1-methylpropyl) borate
CID 31077
Lead dibutanolate
CID 6455035
1-Butanol, magnesium salt (2:1)
CID 167494
Butoxyboronic Acid
CID 3062921

Frequently Asked Questions

What is the IUPAC name of tributyl borate?
The IUPAC name of tributyl borate (CID 12712) is tributyl borate.
What is the SMILES notation for tributyl borate?
The canonical SMILES for tributyl borate is CCCCOB(OCCCC)OCCCC.
What is the InChIKey of tributyl borate?
The InChIKey is LGQXXHMEBUOXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BO3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of tributyl borate?
tributyl borate has a molecular weight of 230.16 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl borate is sourced from PubChem (CID 12712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).